宋玉志

2026

Elucidating the role of α-type and β-type transitions in organic luminescent radicals: substituent-driven modulation of luminescence efficiency

Journal of Photochemistry and Photobiology A Chemistry

DOI

2026

Accurate potential energy curves and spectroscopic properties of the X 3 Σ − , a 1 Δ, b 1 Σ + , and A 3 Π electronic states of the PH molecule

Physica Scripta

DOI

2026

Unraveling the Dual-Emission Mechanisms and Pressure-Induced Response in Organic Polymorphic Room-Temperature Phosphorescence

The Journal of Physical Chemistry A

DOI

2026

Efficient Violet 3D Perovskite Light‐Emitting Diode Driven by Frenkel Excitons

Laser & Photonics Review

DOI

2026

Unveiling Multichannel Triplet Excitons Up-Conversion Mechanisms in Blue Thermally Activated Delayed Fluorescence Emitters

The Journal of Physical Chemistry Letters

DOI

2026

Dipole-Moment Engineering Suppresses Auger Recombination for Low-Threshold Deep-Red Perovskite ASE

ACS Photonics

DOI

2026

Theoretical Investigation of High-Performance Pure Red Multiple Resonance Thermally Activated Delayed Fluorescence Organic Lasers with Suppressed Efficiency Roll-Off

Chinese Journal of Chemical Physics

DOI

2026

Achieving Blue-Shifted and Optimal Room Temperature Phosphorescence Emission via Hydrostatic Pressure Effect: A Theoretical Perspective

The Journal of Physical Chemistry Letters

DOI

2026

Balancing hybrid local and charge-transfer excited states and molecular rigidity for high-efficiency narrowband MR-TADF emitters: A theoretical study

Journal of Photochemistry and Photobiology A Chemistry

DOI

2026

Donor Engineering and Solid-State Confinement Enable Switchable RTP and TADF in Saccharin-Based Emitters

The Journal of Physical Chemistry A

DOI

2026

Substituent and Hydrostatic Pressure Regulation of Triplet Exciton Dynamics in Organic Room-Temperature Phosphorescent Crystals

The Journal of Physical Chemistry A

DOI

2026

Positional isomerism modulates triplet dynamics in organic room-temperature phosphorescence crystals

Dyes and Pigments

DOI

2026

Mechanisms of White-Light Emission and Pressure-Modulated Dual Emission in Weak Donor–Acceptor Systems: A Theoretical Perspective

The Journal of Physical Chemistry Letters

DOI

2026

Quantum state-to-state dynamics studies of the C(3P) + OH(X2Π) → CO(a3Π) + H(2S) reaction based on a new HCO(12A″) potential energy surface

The Journal of Chemical Physics

DOI

2026

Exploring red circularly polarized multiple resonance thermally activated delayed fluorescence mechanism: From theoretical insights to molecular design

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2026

Unraveling the photophysical properties of 4CzIPN doped in different hosts: a theoretical study

Physical Chemistry Chemical Physics

DOI

2025

重原子效应对多重共振热活化延迟荧光分子发光性质的影响:理论见解（英文）

Chinese Journal of Chemical Physics

2025

Modulating circularly polarized luminescent and thermally activated delayed fluorescence properties by introducing chiral unit and extending acceptor unit strategies

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2025

Dimer emission mechanism for room temperature phosphorescence molecules with hydrostatic pressure responsive properties: a theoretical study

Dyes and Pigments

DOI

2025

Modulating exciton transfer pathways via oxidation and n-π* transitions for efficient room-temperature phosphorescence

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2025

Theoretical study for constructing red multiple-resonance thermally activated delayed fluorescence molecules with narrowband emission by donor engineering strategy

Chinese Journal of Physics

DOI

2025

Luminescence properties and mechanism studies of thermally activated delayed fluorescence molecules

Organic Electronics

DOI

2025

Multifunctional additive collaborative strategy for efficient near-infrared tin-based perovskite light-emitting diodes

Infrared Physics & Technology

DOI

2025

State-to-state dynamics of P(2D) + H2(X1Σg+) reactions based on the new neural network potential energy surface

The Journal of Chemical Physics

DOI

2025

Luminescent mechanism and theoretical screening of all-donor molecules as potential TADF emitters

Journal of Photochemistry and Photobiology A Chemistry

DOI

2025

Luminescence Study of DPAC-PCN Doped in Isomeric Host Materials

The Journal of Physical Chemistry A

DOI

2025

Force–Light–Electric Three-Dimensional Dynamic Mechanism of Room-Temperature Phosphorescence Materials under Hydrostatic Pressure

The Journal of Physical Chemistry Letters

DOI

2025

Pressure-Induced Monotonic Phosphorescence Enhancement in Organic Crystals: Spin–Orbit Coupling and Molecular Packing Strategies

The Journal of Physical Chemistry A

DOI

2025

Theoretical Insights into Halogen Substitution Effects on Room Temperature Phosphorescence in Twisted Halogenated Tetraphenylene Derivatives

The Journal of Physical Chemistry A

DOI

2025

How intermolecular interaction and hydrostatic pressure affect the organic room temperature phosphorescence properties: A QM/MM study

Chinese Journal of Physics

DOI

2025

The role of heavy atom effect in regulating multiple-resonance and thermally activated delayed fluorescence features: A theoretical perspective

Chemical Physics

DOI

2025

How Structure and Hydrostatic Pressure Impact Excited-State Properties of Organic Room-Temperature Phosphorescence Molecules: A Theoretical Perspective

The Journal of Physical Chemistry A

DOI

2024

热活化延迟荧光和室温磷光分子理论机制及研究进展（英文）

Journal of Molecular Science

2024

Regulation for photophysical properties of thermally activated delayed fluorescence molecules with through-space charge transfer by substitution effect

Chemical Physics Letters

DOI

2024

Hydrogen Bond “Double-Edged Sword Effect” on Organic Room-Temperature Phosphorescence Properties: A Theoretical Perspective

The Journal of Physical Chemistry A

DOI

2024

Theoretical perspective for molecular folding degree and heavy atom effect on room temperature phosphorescence properties

Molecular Physics

DOI

2024

State-to-State Time-Dependent Quantum Dynamics Studies of the Si(3P) + OH(X 2Π) → OSi(X 1Σg+) + H(2S) Reaction Based on a New HOSi(X2A′) Potential Energy Surface

The Journal of Physical Chemistry A

DOI

2024

Minimizing Efficiency Roll-Off in Organic Emitters via Enhancing Radiative Process and Reducing Binding Energy: A Theory Insight

The Journal of Physical Chemistry A

DOI

2024

Exploration of red and deep red Thermally activated delayed fluorescence molecules constructed via intramolecular locking strategy

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2024

Theoretical Insights into the Photophysical Properties of 4CzIPN Doped in Different Hosts: A Multiscale Study

The Journal of Physical Chemistry A

DOI

2024

Self-doping mechanism for thermally activated delayed fluorescence molecules: a theoretical perspective

Molecular Physics

DOI

2024

Conformational Isomerization Effect on Singlet/Triplet Energy Consumption Process of Thermally Activated Delayed Fluorescence Molecules with Aggregation Induced Emission: A QM/MM Study

The Journal of Physical Chemistry Letters

DOI

2024

Delineating conformation control in the room temperature phosphorescence and thermally activated delayed fluorescence behaviors: A first-principles investigation

Chemical Physics Letters

DOI

2024

Enhancing reverse intersystem crossing and horizontal dipole orientation for near-infrared thermally activated delayed fluorescence molecules by donor engineering strategy

Journal of Materials Chemistry C

DOI

2024

Theoretical design and performance prediction of deep red/near-infrared thermally activated delayed fluorescence molecules with through space charge transfer

Physical Chemistry Chemical Physics

DOI

2024

Modulation of luminescence properties of circularly polarized thermally activated delayed fluorescence molecules with axial chirality by donor engineering

Physical Chemistry Chemical Physics

DOI

2023

Effect of aggregation on thermally activated delayed fluorescence and ultralong organic phosphorescence: QM/MM study

Chinese Physics B

DOI

2023

Microcavity forming electrode for efficient color-tunable semitransparent perovskite light-emitting diodes

Optics & Laser Technology

DOI

2023

Exploring the luminescence properties and sensing mechanism of a turn-on TADF probe for sulfite

Physical Chemistry Chemical Physics

DOI

2023

Theoretical perspective for structural isomerism effect on photoelectric properties of organic room temperature phosphorescence molecules

Materials Today Chemistry

DOI

2023

Isomer engineering for red thermally activated delayed fluorescence molecules: Luminescence mechanism study and rational molecular design

Chemical Physics Letters

DOI

2023

Acceptor engineering for modulating circularly polarized luminescence and thermally activated delayed fluorescence properties

Materials Today Chemistry

DOI

2023

Dynamics of C(3P) + OH(X 2Π) reaction on the new global HCO(X2A′) potential energy surface

The Journal of Chemical Physics

DOI

2023

Role of halogen effects and cyclic imide groups in constructing red and near-infrared room temperature phosphorescence molecules: theoretical perspective and molecular design

Physical Chemistry Chemical Physics

DOI

2023

Theoretical exploration of the bromine substitution effect and hydrostatic pressure responsive mechanism for room temperature phosphorescence

Physical Chemistry Chemical Physics

DOI

2023

Multi-resonance thermally activated delayed fluorescence molecules with intramolecular-lock: theoretical design and performance prediction

Physical Chemistry Chemical Physics

DOI

2022

基于从头算势能面对S-（2P）+H2（1∑g+）→SH-（1∑）+H（2S）反应的量子含时波包计算（英文）

Chinese Journal of Chemical Physics

2022

Dynamics of molecular alignment steered by a few-cycle terahertz laser pulse

Chinese Physics B

DOI

2022

Quantum and quasiclassical dynamics of ■ reaction:Coriolis coupling effects and stereodynamics

Chinese Physics B

2022

Controllable construction of red thermally activated delayed fluorescence molecules based on a spiro-acridine donor

Physical Chemistry Chemical Physics

DOI

2022

Theoretical study on thermally activated delayed fluorescent molecules based on space charge transfer

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2022

Exploration on dual emission mechanism of CPzP and CPzPO with thermally activated delayed fluorescence

Molecular Physics

DOI

2022

State-to-state dynamics of the C+(2P) + SH(X2Π) → H(2S) + CS+(X2Σ+) reaction using a time-dependent wave packet and quasi-classical trajectory methods

Frontiers in Physics

DOI

2022

Theoretical perspective for the relationship between molecular structures and circularly polarised thermally activated delayed fluorescence properties

Molecular Physics

DOI

2022

Theoretical perspective for substitution effect on luminescent properties of through space charge transfer-based thermally activated delayed fluorescence molecules

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2022

Theoretical study and molecular design of thermally activated delayed fluorescence molecules based on intramolecular-locked strategy

Journal of Luminescence

DOI

2022

Theoretical insights into room temperature phosphorescence emission with anti-Kasha behavior in aggregate

Dyes and Pigments

DOI

2022

Novel Deep Red Thermally Activated Delayed Fluorescence Molecule with Aggregation-Induced Emission Enhancement: Theoretical Design and Experimental Validation

The Journal of Physical Chemistry Letters

DOI

2022

Time-dependent quantum wave packet calculation for reaction S−(2P)+H2(1Σg+)→SH−(1Σ)+H(2S) on ab Initio potential energy surface

Chinese Journal of Chemical Physics

DOI

2022

Theoretical perspective of relationship between molecular structure and luminescence properties for circularly polarized thermally activated delayed fluorescence

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2022

Theoretical Study on the Light-Emitting Mechanism of Multifunctional Thermally Activated Delayed Fluorescence Molecules

The Journal of Physical Chemistry C

DOI

2022

The mechanism of intramolecular halogen bonding enhanced the quantum efficiency of ultralong organic phosphorescence in the aggregated state

Physical Chemistry Chemical Physics

DOI

2022

Theoretical studies on the excited-state properties of thermally activated delayed fluorescence molecules with aggregation induced emission

Journal of Materials Chemistry C

DOI

2022

Efficient deep red/near-infrared thermally activated delayed fluorescence emitters via molecular reconstruction: theoretical insights

Physical Chemistry Chemical Physics

DOI

2022

A theoretical perspective of the relationship between the structures and luminescence properties of red thermally activated delayed fluorescence molecules

Physical Chemistry Chemical Physics

DOI

2022

An accurate many-body expansion potential energy surface for SiH 2 (1 1 A′) using a switching function formalism

Physical Chemistry Chemical Physics

DOI

2021

Theoretical verification of intermolecular hydrogen bond induced thermally activated delayed fluorescence in SOBF-OMe*

Chinese Physics B

DOI

2021

A new global analytical ab initio potential energy surface for the dynamics of the C + ( 2 P) + SH(X 2 Π) reaction

Physical Chemistry Chemical Physics

DOI

2021

A QM/MM study on through space charge transfer-based thermally activated delayed fluorescence molecules in the solid state

Journal of Materials Chemistry C

DOI

2021

Quantum and quasiclassical dynamics of C(3P)+H2(1Σg+)→H(2S)+CH(2Π) Coriolis coupling effects and stereodynamics

Chinese Physics B

DOI

2021

Structure–property relationship study of blue thermally activated delayed fluorescence molecules with different donor and position substitutions: theoretical perspective and molecular design

Journal of Materials Chemistry C

DOI

2021

Accurate High-Level Ab Initio-Based Global Potential Energy Surface and Quantum Dynamics Calculation for the First Excited State of CH2+

The Journal of Physical Chemistry A

DOI

2021

Systematic theoretical investigation of two novel molecules BtyC-1 and BtyC-2 based on ESIPT mechanism

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2021

Sensing mechanism of fluorescent sensor to Cu2+ based on inhibiting ultra-fast intramolecular proton transfer process

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2020

Field-free alignment of triatomic molecules controlled by a slow turn-on and rapid turn-off shaped laser pulse

Molecular Physics

DOI

2020

Effects of Secondary Acceptors on Excited-State Properties of Sky-Blue Thermally Activated Delayed Fluorescence Molecules: Luminescence Mechanism and Molecular Design

The Journal of Physical Chemistry A

DOI

2020

Intermolecular interaction on excited-state properties of fluoro-substituted thermally activated delayed fluorescence molecules with aggregation-induced emission: a theoretical perspective

Molecular Physics

DOI

2020

Theoretical insight into the vibrational excitation effect of the S+(4S) + H2(X1∑+g) reaction

Chemical Physics Letters

DOI

2020

Design strategy for blue thermally activated delayed fluorescence: Position and methyl substitutions

Chemical Physics Letters

DOI

2020

The theoretical study of excited-state intramolecular proton transfer of N, N,-bis (salicylidene)-(2-(3″4′-diaminophenyl) benzothiazole)

Journal of Luminescence

DOI

2020

Examining the isotope effect on CH decay and H exchange reactions: H( 2 S) + CH(D/T)( 2 Π)

Physica Scripta

DOI

2020

State-to-state dynamics of S+(2D) + H2(X1Σg+)(v, j) collision reaction based on the H2S+ (X 2A′′)potential energy surface

Computational and Theoretical Chemistry

DOI

2020

Theoretical Study on Thermally Activated Delayed Fluorescence Emitters in White Organic Light-Emitting Diodes: Emission Mechanism and Molecular Design

The Journal of Physical Chemistry A

DOI

2020

Investigation of excited state proton transfer mechanism for 2-(benzo[d]thiazol-2-yl)naphthalene-1,3-diol in different solvents

Chemical Physics

DOI

2020

Solid-state effect on luminescent properties of thermally activated delayed fluorescence molecule with aggregation induced emission: A theoretical perspective

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2020

A global potential energy surface for the ground electronic state of SSiH

Journal of Physics B Atomic Molecular and Optical Physics

DOI

2020

Exploring reaction mechanism and vibrational excitation effect in H + CH( v,j = 0) reaction

Chemical Physics Letters

DOI

2020

Dynamics of H( 2 S ) + CH( X 2 Π) reactions based on a new CH 2 ( X ˜ 3 A ″ ) surface via extrapolation to the complete basis set limit

Journal of Physics B Atomic Molecular and Optical Physics

DOI

2020

Theoretical Study on the Sensing Mechanism of Novel Hydrazine Sensor TAPHP and Its ESIPT and ICT Processes

Frontiers in Chemistry

DOI

2020

The role of intermolecular interactions in regulating the thermally activated delayed fluorescence and charge transfer properties: a theoretical perspective

Journal of Materials Chemistry C

DOI

2019

理论研究4′-甲氧基-3-羟基黄酮的激发态分子内质子转移机制

《山东师范大学学报(自然科学版)》

2019

Field-free molecular orientation steered by combination of super-Gaussian and THz half-cycle laser pulses*

Chinese Physics B

DOI

2019

The substituent effect on the excited state intramolecular proton transfer of 3-hydroxychromone*

Chinese Physics B

DOI

2019

Substitution effect on luminescent property of thermally activated delayed fluorescence molecule with aggregation induced emission: A QM/MM study

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2019

Thermally activated delayed fluorescence emitters with dual conformations for white organic light-emitting diodes: mechanism and molecular design

Physical Chemistry Chemical Physics

DOI

2019

Suppression of aggregation caused quenching in U-shaped thermally activated delayed fluorescence molecules: Tert-butyl effect

Journal of Luminescence

DOI

2019

Theoretical perspective for luminescent mechanism of thermally activated delayed fluorescence emitter with excited-state intramolecular proton transfer

Journal of Materials Chemistry C

DOI

2019

HCS(A2A″)-based insights into the effect of vibrational excitation on the reactions C+SH (v = 0–20, j = 0) → S+CH, H+CS

The European Physical Journal D

DOI

2019

Quantum state-to-state dynamics of O + + H 2 ( ν = 0, j = 0) → OH + ( ν ′ , j ′ ) + H reaction on a global potential energy surface

Europhysics Letters (EPL)

DOI

2019

The mechanism of the excited-state proton transfer of Salicylaldehyde azine and 2,2'-[1,4-Phenylenebis{(E)- nitrilomethylidyne}] bisphenol: Via single or double proton transfer

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2019

Accurate global potential energy surface for SiH2+(X2A1) and quantum dynamics of related reaction H(2S) + SiH+(X1Σ+)

The Journal of Chemical Physics

DOI

2019

The novel excited state intramolecular proton transfer broken by intermolecular hydrogen bonds in HOF system

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2019

Stereo-dynamics of the reaction C + SH(D,T)(v = 0, j = 0) → H(D,T) + CS based on a recent excited state potential energy surface

Computational and Theoretical Chemistry

DOI

2019

Potential energy curves, spectroscopic constants, and vibrational energy levels of CS+(X2Σ+/A2Π)

Molecular Physics

DOI

2019

Studies of the Coriolis coupling effect on reaction dynamics of H ( S 2 ) + O H + O ( P 3 ) + H 2 + ( Χ 2 Σ g + ) using the time dependent wave packet method

Journal of Physics B Atomic Molecular and Optical Physics

DOI

2019

Field-free alignment dynamics of FCN molecule induced by a terahertz half-cycle pulse

Europhysics Letters (EPL)

DOI

2018

4'-n,n-二甲基氨基-3-羟基黄酮的激发态分子内质子转移机理的研究

《山东师范大学学报(自然科学版)》

2018

Novel potential energy surface-based quantum dynamics of ion–molecule reaction ${{\rm{O}}}^{+}+{{\rm{D}}}_{2}\to {\mathrm{OD}}^{+}+{\rm{D}}$

Chinese Physics B

DOI

2018

Excited state intramolecular proton transfer mechanism of o-hydroxynaphthyl phenanthroimidazole

Chinese Physics B

DOI

2018

Quantum dynamics calculations for O+ + H2 (vi = 0, ji = 0) → OH+ + H ion–molecule reaction on a new potential energy surface

The European Physical Journal D

DOI

2018

Investigation on the mechanism of ESIPT of 2-hydroxy-1-naphthaldehyde-(4-pyridinecarboxylic)-hydrazone and detection of Al3+ ion

Canadian Journal of Physics

DOI

2018

Accurate potential energy surface of H2S+(X2A″) via extrapolation to the complete basis set limit and its use in dynamics study of S+(D2)+H2(X1Σg+) reaction

The Journal of Chemical Physics

DOI

2018

A detecting Al3+ ion luminophor 2-(Anthracen-1-yliminomethyl)-phenol: Theoretical investigation on the fluorescence properties and ESIPT mechanism

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2018

The order of multiple excited state proton transfer in ternary complex of norharmane and acetic acids

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy

DOI

2018

Theoretical investigation on excited state intramolecular proton transfer of 1-aryl-2-(furan-2-yl) butane-1, 3-diones substitutions

Journal of Molecular Structure

DOI

2018

A theoretical study on the ESPT mechanism for a novel Bis‐HPBT fluorophore

Journal of Physical Organic Chemistry

DOI

2018

The manifestation of vibrational excitation effect in reactions C + SH( v = 0–20, j = 0) H + CS, S + CH

Journal of Physics B Atomic Molecular and Optical Physics

DOI

2018

Accurate global potential energy surface for the ground state of CH 2 + by extrapolation to the complete basis set limit

RSC Advances

DOI

2017

烯/炔基有机共轭分子双光子吸收特性的理论研究-溶剂效应（英文）

Chinese Journal of Chemical Physics

2017

S（3P）+SH（X2Π）→S2（X3∑g-）+H（2S）反应在新势能面上的准经典轨线研究

《山东师范大学学报(自然科学版)》

2017

LiS分子和离子基态的精确理论研究(英文)

Chinese Journal of Chemical Physics

2017

A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I

Canadian Journal of Chemistry

DOI

2017

A global potential energy surface for H2S+(X 4A′′) and quasi-classical trajectory study of the S+(4S) + H2(X1Σ+g) reaction

Molecular Physics

DOI

2017

The stereodynamics study on the isotopic substitution C + SH(D, T) → H(D, T) + CS reactions on the new HCS(X2A′ ) potential energy surface

Canadian Journal of Physics

DOI

2017

Accurate Theoretical Study of LiS Radical and Its Singly Charged Cation and Anion in their Ground Electronic State

Chinese Journal of Chemical Physics

DOI

2017

A globally accurate potential energy surface of $$\mathrm{HS_2}{(A\,^2A^\prime )}$$ HS 2 ( A 2 A ′ ) and studies on the reaction dynamic of $$\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)$$ H ( 2 S ) + S 2 ( a 1 Δ g )

Theoretical Chemistry Accounts

DOI

2017

Exploring the reaction dynamics of O(3P)+ (X2)→OH+(X3Σ−)+ H(2S) reaction with time‐dependent wave packet method

International Journal of Quantum Chemistry

DOI

2016

Accurate double many-body expansion potential energy surface of HS 2 A 2 A′) by scaling the external correlation

Chinese Physics B

DOI

2016

Globally accurate potential energy surface for the ground-state HCS(X2A′) and its use in reaction dynamics

Scientific Reports

DOI

2016

Accurate theoretical study on the ground and first-excited states of Na2: potential energy curves, spectroscopic parameters, and vibrational energy levels

Canadian Journal of Physics

DOI

2016

Coriolis coupling effects in the H+Li2(X1Σg+)→LiH(X1Σ+)+Li reaction: A time-dependent wave packet investigation

Chemical Physics Letters

DOI

2015

飞秒脉冲激光啁啾对4,4’-二(二正丁胺基)二苯乙烯的光限幅及动态双光子吸收的影响(英文)

《计算物理》

2015

氧化石墨烯-卟啉复合材料光限幅性能的理论研究(英文)

Chinese Journal of Chemical Physics

2015

Accurate ab initio -based analytical potential energy function for S 2 (ã 1 Δ g ) via extrapolation to the complete basis set limit

Chinese Physics B

DOI

2015

Globally accurate ab initio based potential energy surface of H 2 O + ( X 4 A″)

Chinese Physics B

DOI

2015

Theoretical Analysis on Optical Limiting Properties of Newly Synthesized Graphene Oxide-Porphyrin Composites

Chinese Journal of Chemical Physics

DOI

2015

Cross sections for vibrational inhibition at low collision energies for the reaction H + Li2(X1Σ g + ) → Li + LiH (X1Σ+)

The European Physical Journal D

DOI

2015

Effect of thiophene rings on UV/visible spectra and non-linear optical (NLO) properties of triphenylamine based dyes: a quantum chemical perspective

Journal of Physical Organic Chemistry

DOI

2015

Accurate potential energy curve and spectroscopic properties of S2(b1∑g+) via extrapolation to the complete basis set limit

Physica Scripta

DOI

2015

Accurate adiabatic potential energy surface for 12A′ state of FH2 based on ab initio data extrapolated to the complete basis set limit

The European Physical Journal D

DOI

2014

A typical slow reaction H( 2 S) + S 2 ( X 3 Σ − g ) → SH( X 2 Π) + S( 3 P) on a new surface: Quantum dynamics calculations

Chinese Physics B

DOI

2014

静电场诱导的分子双光子吸收截面和光限幅性能的变化(英文)

Chinese Journal of Chemical Physics

2014

The quantum dynamics of the reactions N+H2(HD,D2) and their vibrational excitation effect

International Journal of Quantum Chemistry

DOI

2014

The NLO properties of hybrid materials based on molybdate/hexamolybdate derivatives: A theoretical perspective for electro-optic modulation

Synthetic Metals

DOI

2014

Variation of Two-Photon Absorption Cross Sections and Optical Limiting of Compounds Induced by Static Electric Field

Chinese Journal of Chemical Physics

DOI

2014

Effect of reagent vibrational excitation on reaction S(3P)+D2 in 3A″ and 3A′ states

Computational and Theoretical Chemistry

DOI

2014

Dynamical properties of S(3P) + HD reaction on 13A″state and their quantum wavepacket calculation

International Journal of Quantum Chemistry

DOI

2014

Modulation on Optical Limiting and Two-Photon Absorption Behavior of a Molecular Medium by Two-Color Ultrashort Laser Pulses

The Journal of Atomic and Molecular Sciences

DOI

2014

Accurate ab initio-based DMBE potential energy surface for HLi2(X 2A′) via scaling of the external correlation

The European Physical Journal D

DOI

2006

有机分子材料的非线性光学性质的理论研究

《山东师范大学》

2006

Solvent effects on two-photon absorption cross sections of a newly synthesized polymerization initiator

Journal of Molecular Structure THEOCHEM

DOI

2005

一种二茂铁衍生物的一阶超极化率的色散关系

《山东师范大学学报(自然科学版)》

2018

含HCS（X 2 A'/A 2 A″）分子体系势能面的构建及反应动力学研究

《第七届全国计算原子与分子物理学术会议摘要集》

2018

1-aryl-2-(furan-2-yl)butane-1,3-dione激发态分子内质子转移的理论研究

《第七届全国计算原子与分子物理学术会议摘要集》

2016

S + （ 4 S）+H 2 （X 1 Σ g + ）反应体系全维势能面的构建及反应动力学研究

《第六届全国计算原子与分子物理学术会议论文集》

2016

O+H 2 + 体系反应动力学的研究

《第六届全国计算原子与分子物理学术会议》

2016

LiS n （n=-1,0,+1）体系 1 Σ + 、 2 Π态和 3 Σ - 态的势能函数及光谱性质研究

《第六届全国计算原子与分子物理学术会议》

2015

Globally accurate adiabatic and diabatic potential energy surfaces of H 2 S via scaling of the external correlation

International Conference on Theoretical and High Performance Computational Chemistry 2015

2014

Li 2 分子的振动激发对H+Li 2 反应积分截面抑制作用的研究

《第五届全国计算原子与分子物理学术会议》

2014

S 2 分子a 1 △ g 和b 1 ∑ g + 激发态的势能函数及光谱性质研究

《第五届全国计算原子与分子物理学术会议摘要及墙贴》

2014

O + （ 4 S）+H 2 （X 1 ∑ g + ）反应全维势能面的构建和反应动力学研究

《第五届全国计算原子与分子物理学术会议摘要及墙贴》

2026

Theoretical Study of Thermally Activated Delayed Fluorescence Emitters with Four-Coordinate Boron Acceptors

SSRN Electronic Journal

DOI

2026

From Heteroatom Composition to π-Conjugation Extension: Unraveling the Structure-Photophysics Relationships in MR-TADF Emitters

SSRN Electronic Journal

DOI

2025

Theoretical Insights into the “Double-Edged Sword Effect” of Halogen Substitution on Room Temperature Phosphorescence Properties

SSRN Electronic Journal

DOI

2024

Effect of Hydrostatic Pressure on Room Temperature Phosphorescence Properties: A Theoretical Perspective

SSRN Electronic Journal

DOI